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In the title coordination polymer, [Mn(C7H7N2O4)Cl]n, each Mn2+ ion has a distorted octa­hedral geometry, defined by four acetate O atoms from four different imidazolyl-1,3-diyl­diacetate (IDA) ligands and two Cl ions. The IDA groups serve as bridging ligands to link the Mn2+ ions into a two-dimensional layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047490/sj2161sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047490/sj2161Isup2.hkl
Contains datablock I

CCDC reference: 630476

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.035
  • wR factor = 0.097
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

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Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Poly[[chloromanganese(II)]-µ4-imidazolyl-1,3-diyldiacetato] top
Crystal data top
[Mn(C7H7N2O4)Cl]F(000) = 548
Mr = 273.54Dx = 1.927 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7324 reflections
a = 7.7767 (16) Åθ = 3.0–27.5°
b = 16.313 (3) ŵ = 1.68 mm1
c = 8.2196 (16) ÅT = 295 K
β = 115.26 (3)°Prism, colourless
V = 943.0 (4) Å30.31 × 0.23 × 0.15 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2160 independent reflections
Radiation source: fine-focus sealed tube1827 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 910
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2121
Tmin = 0.625, Tmax = 0.787l = 1010
8823 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.046P)2 + 0.9372P]
where P = (Fo2 + 2Fc2)/3
2160 reflections(Δ/σ)max < 0.001
136 parametersΔρmax = 1.10 e Å3
0 restraintsΔρmin = 0.57 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.75180 (5)0.25399 (2)0.47549 (5)0.02880 (14)
Cl10.75230 (10)0.35925 (5)0.23300 (9)0.04147 (19)
O10.5658 (2)0.32401 (11)0.5447 (2)0.0300 (4)
O20.5018 (2)0.30750 (12)0.7833 (2)0.0319 (4)
O30.0008 (2)0.31082 (12)0.3192 (2)0.0325 (4)
O40.0599 (2)0.32283 (11)0.0770 (2)0.0301 (4)
N10.2650 (3)0.41925 (11)0.3692 (2)0.0217 (4)
N20.2367 (3)0.42034 (11)0.0981 (2)0.0219 (4)
C10.4705 (3)0.33487 (13)0.6314 (3)0.0216 (4)
C20.2930 (3)0.38895 (15)0.5457 (3)0.0269 (5)
H2B0.18230.35760.53380.032*
H2A0.30500.43520.62410.032*
C30.2513 (3)0.37245 (15)0.2330 (3)0.0259 (5)
H30.25190.31540.23220.031*
C40.2585 (4)0.49992 (14)0.3196 (3)0.0290 (5)
H40.26520.54540.39020.035*
C50.2406 (4)0.50074 (14)0.1487 (3)0.0295 (5)
H50.23250.54680.07900.035*
C60.2078 (3)0.39136 (15)0.0800 (3)0.0260 (5)
H6B0.31920.36100.06980.031*
H6A0.19340.43820.15750.031*
C70.0324 (3)0.33642 (13)0.1655 (3)0.0218 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0194 (2)0.0359 (2)0.0295 (2)0.00179 (14)0.00898 (15)0.01532 (15)
Cl10.0482 (4)0.0426 (4)0.0358 (3)0.0010 (3)0.0201 (3)0.0063 (3)
O10.0312 (9)0.0371 (9)0.0248 (8)0.0095 (7)0.0151 (7)0.0030 (7)
O20.0278 (9)0.0464 (11)0.0220 (8)0.0110 (7)0.0110 (7)0.0108 (7)
O30.0286 (9)0.0487 (11)0.0224 (8)0.0131 (8)0.0128 (7)0.0116 (7)
O40.0320 (9)0.0365 (9)0.0258 (8)0.0095 (7)0.0162 (7)0.0022 (7)
N10.0245 (9)0.0230 (9)0.0165 (8)0.0026 (7)0.0077 (7)0.0015 (7)
N20.0242 (9)0.0240 (9)0.0160 (8)0.0016 (7)0.0071 (7)0.0015 (7)
C10.0215 (10)0.0243 (11)0.0180 (9)0.0011 (8)0.0075 (8)0.0008 (8)
C20.0259 (11)0.0372 (13)0.0195 (10)0.0081 (9)0.0115 (9)0.0065 (9)
C30.0323 (12)0.0234 (11)0.0202 (10)0.0004 (9)0.0095 (9)0.0003 (8)
C40.0382 (13)0.0204 (11)0.0255 (11)0.0020 (9)0.0108 (10)0.0023 (9)
C50.0378 (13)0.0219 (11)0.0264 (11)0.0029 (9)0.0113 (10)0.0012 (9)
C60.0269 (12)0.0343 (12)0.0187 (10)0.0062 (9)0.0115 (9)0.0052 (9)
C70.0214 (11)0.0252 (11)0.0176 (10)0.0003 (8)0.0072 (8)0.0005 (8)
Geometric parameters (Å, º) top
Mn1—O12.1033 (17)N2—C31.321 (3)
Mn1—O4i2.1066 (17)N2—C51.372 (3)
Mn1—O3ii2.1538 (18)N2—C61.461 (3)
Mn1—O2iii2.1588 (18)C1—C21.533 (3)
Mn1—Cl12.6321 (9)C2—H2B0.9700
Mn1—Cl1iv2.8081 (9)C2—H2A0.9700
O1—C11.240 (3)C3—H30.9300
O2—C11.249 (3)C4—C51.351 (3)
O3—C71.249 (3)C4—H40.9300
O4—C71.241 (3)C5—H50.9300
N1—C31.322 (3)C6—C71.530 (3)
N1—C41.372 (3)C6—H6B0.9700
N1—C21.459 (3)C6—H6A0.9700
Cl1—Mn1—Cl1iv179.56 (2)O1—C1—C2117.39 (19)
O1—Mn1—O4i175.32 (7)O2—C1—C2114.72 (19)
O1—Mn1—O3ii92.40 (7)N1—C2—C1112.02 (18)
O4i—Mn1—O3ii87.12 (7)N1—C2—H2B109.2
O1—Mn1—O2iii86.65 (7)C1—C2—H2B109.2
O4i—Mn1—O2iii93.53 (7)N1—C2—H2A109.2
O3ii—Mn1—O2iii176.28 (7)C1—C2—H2A109.2
O1—Mn1—Cl194.24 (5)H2B—C2—H2A107.9
O4i—Mn1—Cl190.42 (5)N2—C3—N1108.4 (2)
O3ii—Mn1—Cl191.31 (6)N2—C3—H3125.8
O2iii—Mn1—Cl192.34 (6)N1—C3—H3125.8
O1—Mn1—Cl1iv86.17 (5)C5—C4—N1107.0 (2)
O4i—Mn1—Cl1iv89.16 (5)C5—C4—H4126.5
O3ii—Mn1—Cl1iv88.81 (6)N1—C4—H4126.5
O2iii—Mn1—Cl1iv87.54 (6)C4—C5—N2106.5 (2)
Mn1—Cl1—Mn1iii98.14 (3)C4—C5—H5126.7
C1—O1—Mn1151.82 (16)N2—C5—H5126.7
C1—O2—Mn1iv128.93 (15)N2—C6—C7112.07 (18)
C7—O3—Mn1v131.80 (15)N2—C6—H6B109.2
C7—O4—Mn1vi148.51 (16)C7—C6—H6B109.2
C3—N1—C4108.84 (19)N2—C6—H6A109.2
C3—N1—C2124.81 (19)C7—C6—H6A109.2
C4—N1—C2126.27 (19)H6B—C6—H6A107.9
C3—N2—C5109.16 (19)O4—C7—O3127.7 (2)
C3—N2—C6124.79 (19)O4—C7—C6117.44 (19)
C5—N2—C6125.92 (19)O3—C7—C6114.83 (19)
O1—C1—O2127.9 (2)
O1—Mn1—Cl1—Mn1iii141.33 (5)C6—N2—C3—N1176.3 (2)
O4i—Mn1—Cl1—Mn1iii39.03 (6)C4—N1—C3—N20.1 (3)
O3ii—Mn1—Cl1—Mn1iii126.16 (5)C2—N1—C3—N2176.8 (2)
O2iii—Mn1—Cl1—Mn1iii54.52 (5)C3—N1—C4—C50.0 (3)
O3ii—Mn1—O1—C190.6 (3)C2—N1—C4—C5176.8 (2)
O2iii—Mn1—O1—C185.8 (3)N1—C4—C5—N20.1 (3)
Cl1—Mn1—O1—C1177.9 (3)C3—N2—C5—C40.1 (3)
Cl1iv—Mn1—O1—C11.9 (3)C6—N2—C5—C4176.2 (2)
Mn1—O1—C1—O228.4 (5)C3—N2—C6—C755.2 (3)
Mn1—O1—C1—C2152.3 (3)C5—N2—C6—C7120.3 (2)
Mn1iv—O2—C1—O110.2 (4)Mn1vi—O4—C7—O324.7 (5)
Mn1iv—O2—C1—C2169.15 (16)Mn1vi—O4—C7—C6155.8 (2)
C3—N1—C2—C155.9 (3)Mn1v—O3—C7—O413.8 (4)
C4—N1—C2—C1120.4 (3)Mn1v—O3—C7—C6165.79 (16)
O1—C1—C2—N10.3 (3)N2—C6—C7—O40.6 (3)
O2—C1—C2—N1179.7 (2)N2—C6—C7—O3179.0 (2)
C5—N2—C3—N10.1 (3)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y, z+1; (iii) x, y+1/2, z1/2; (iv) x, y+1/2, z+1/2; (v) x1, y, z1; (vi) x1, y+1/2, z1/2.
 

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